tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate

C26H31NO7S — CID 66683402

IUPACtert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31NO7S/c1-18(17-31-5)32-21-14-19(24-8-7-13-27(24)25(28)34-26(2,3)4)15-22(16-21)33-20-9-11-23(12-10-20)35(6,29)30/h7-16,18H,17H2,1-6H3/t18-/m0/s1
InChIKeySUJYQHFTXGWOEA-SFHVURJKSA-N
MW501.60 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate

tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate (PubChem CID 66683402) has the molecular formula C26H31NO7S and a molecular weight of 501.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
PubChem CID66683402
Molecular FormulaC26H31NO7S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H31NO7S/c1-18(17-31-5)32-21-14-19(24-8-7-13-27(24)25(28)34-26(2,3)4)15-22(16-21)33-20-9-11-23(12-10-20)35(6,29)30/h7-16,18H,17H2,1-6H3/t18-/m0/s1
InChIKeySUJYQHFTXGWOEA-SFHVURJKSA-N
XLogP5.55
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
CID 66681701
tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate
CID 141247682
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
N-ethyl-2-[[5-[3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrazol-3-yl]oxy]acetamide
CID 67065812
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 66682539
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate (CID 66683402) is tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2cccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The InChIKey is SUJYQHFTXGWOEA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31NO7S/c1-18(17-31-5)32-21-14-19(24-8-7-13-27(24)25(28)34-26(2,3)4)15-22(16-21)33-20-9-11-23(12-10-20)35(6,29)30/h7-16,18H,17H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 66683402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).